1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea

C21H17N5O3 — CID 121033205

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
SMILESCc1c(-c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)nc2ncccn12
InChIInChI=1S/C21H17N5O3/c1-13-19(25-20-22-8-3-9-26(13)20)14-4-2-5-15(10-14)23-21(27)24-16-6-7-17-18(11-16)29-12-28-17/h2-11H,12H2,1H3,(H2,23,24,27)
InChIKeyLVFDEQVSKPQYOM-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.08
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea (PubChem CID 121033205) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
PubChem CID121033205
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
SMILESCc1c(-c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)nc2ncccn12
InChIInChI=1S/C21H17N5O3/c1-13-19(25-20-22-8-3-9-26(13)20)14-4-2-5-15(10-14)23-21(27)24-16-6-7-17-18(11-16)29-12-28-17/h2-11H,12H2,1H3,(H2,23,24,27)
InChIKeyLVFDEQVSKPQYOM-UHFFFAOYSA-N
XLogP4.08
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 121033214
1-[3-(difluoromethoxy)phenyl]-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 122285767
1-(3-chloro-4-methoxyphenyl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 121033208
N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclopropanecarboxamide
CID 121024151
N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]furan-2-carboxamide
CID 7080334
N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]cyclohexanecarboxamide
CID 7080306
4-tert-butyl-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamide
CID 7080310
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]acetamide
CID 122285842
(E)-3-(furan-2-yl)-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]prop-2-enamide
CID 121033249
2-chloro-6-fluoro-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamide
CID 34879780
2-(4-methoxy-3-methylphenyl)-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]acetamide
CID 122285872
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]propanamide
CID 122285788

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea (CID 121033205) is 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea is Cc1c(-c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2)nc2ncccn12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea?
The InChIKey is LVFDEQVSKPQYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-13-19(25-20-22-8-3-9-26(13)20)14-4-2-5-15(10-14)23-21(27)24-16-6-7-17-18(11-16)29-12-28-17/h2-11H,12H2,1H3,(H2,23,24,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea has a molecular weight of 387.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 121033205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).